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{
"id": "mp-550300",
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"structure_string": "Rb1 Na7 Co2 O6\n1.0\n2.217978 5.440386 0.000000\n-2.217978 5.440386 0.000000\n0.000000 0.253789 10.811359\nRb Na Co O\n1 7 2 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.855700 0.855700 0.220565 Na\n0.726736 0.726736 0.605053 Na\n0.232422 0.232422 0.093551 Na\n0.273264 0.273264 0.394947 Na\n0.144300 0.144300 0.779435 Na\n0.767578 0.767578 0.906449 Na\n0.500000 0.500000 0.000000 Na\n0.584072 0.584072 0.260101 Co\n0.415928 0.415928 0.739899 Co\n0.582701 0.582701 0.769746 O\n0.677084 0.677084 0.105540 O\n0.322916 0.322916 0.894460 O\n0.685680 0.685680 0.393909 O\n0.417299 0.417299 0.230254 O\n0.314320 0.314320 0.606091 O\n",
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{
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"structure_string": "Rb4 Na8 Co4 O10\n1.0\n6.526805 0.000000 0.000000\n0.000000 6.526805 0.000000\n0.000000 0.000000 10.346032\nRb Na Co O\n4 8 4 10\ndirect\n0.303598 0.303598 0.000000 Rb\n0.196402 0.803598 0.500000 Rb\n0.803598 0.196402 0.500000 Rb\n0.696402 0.696402 0.000000 Rb\n0.000000 0.500000 0.750000 Na\n0.500000 0.000000 0.750000 Na\n0.000000 0.000000 0.777465 Na\n0.500000 0.000000 0.250000 Na\n0.500000 0.500000 0.277465 Na\n0.500000 0.500000 0.722535 Na\n0.000000 0.000000 0.222535 Na\n0.000000 0.500000 0.250000 Na\n0.710026 0.710026 0.500000 Co\n0.789974 0.210026 0.000000 Co\n0.210026 0.789974 0.000000 Co\n0.289974 0.289974 0.500000 Co\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.718353 0.281647 0.835729 O\n0.281647 0.718353 0.835729 O\n0.218353 0.218353 0.335729 O\n0.781647 0.781647 0.664271 O\n0.218353 0.218353 0.664271 O\n0.718353 0.281647 0.164271 O\n0.781647 0.781647 0.335729 O\n0.281647 0.718353 0.164271 O\n",
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"formula_full": "Rb4 Na8 Co4 O10",
"formula_reduced": "Rb2Na4Co2O5",
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"updated_at": "2021-11-28T01:34:29.700000Z",
"spacegroup": 136
},
{
"id": "mp-1206059",
"created_at": "2022-09-04T14:41:53.632217Z",
"structure_string": "Rb2 Na1 Cr1 Cl6\n1.0\n0.000000 5.148497 5.148497\n5.148497 0.000000 5.148497\n5.148497 5.148497 0.000000\nRb Na Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.770059 0.229941 0.229941 Cl\n0.229941 0.770059 0.770059 Cl\n0.229941 0.770059 0.229941 Cl\n0.770059 0.229941 0.770059 Cl\n0.229941 0.229941 0.770059 Cl\n0.770059 0.770059 0.229941 Cl\n",
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"volume": 272.9426398915875,
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"formula_full": "Rb2 Na1 Cr1 Cl6",
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"updated_at": "2021-11-28T01:35:26.165000Z",
"spacegroup": 225
},
{
"id": "mp-1110625",
"created_at": "2022-09-04T14:46:04.729846Z",
"structure_string": "Rb1 Na2 Cr1 F6\n1.0\n6.376777 0.000000 0.000000\n3.188388 5.522450 0.000000\n3.188388 1.840817 5.206616\nRb Na Cr F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Cr\n0.213442 0.786558 0.213442 F\n0.786558 0.786558 0.213442 F\n0.786558 0.213442 0.786558 F\n0.786558 0.213442 0.213442 F\n0.213442 0.786558 0.786558 F\n0.213442 0.213442 0.786558 F\n",
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"elements": [
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"volume": 183.3532324460424,
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"formula_full": "Rb1 Na2 Cr1 F6",
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{
"id": "mp-560936",
"created_at": "2022-09-04T14:42:27.133199Z",
"structure_string": "Rb2 Na1 Cr1 F6\n1.0\n0.000000 4.295947 4.295947\n4.295947 0.000000 4.295947\n4.295947 4.295947 0.000000\nRb Na Cr F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.771830 0.228170 0.771830 F\n0.228170 0.228170 0.771830 F\n0.771830 0.771830 0.228170 F\n0.771830 0.228170 0.228170 F\n0.228170 0.771830 0.228170 F\n0.228170 0.771830 0.771830 F\n",
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"formula_full": "Rb2 Na1 Cr1 F6",
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"energy": -55.60260732,
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{
"id": "mp-704546",
"created_at": "2022-09-04T14:41:48.899619Z",
"structure_string": "Rb8 Na8 Cr16 O56\n1.0\n11.233811 0.000000 0.000000\n0.000000 10.130668 0.000000\n0.000000 0.800555 13.097617\nRb Na Cr O\n8 8 16 56\ndirect\n0.184024 0.586239 0.851295 Rb\n0.684024 0.913761 0.148705 Rb\n0.991351 0.738847 0.416971 Rb\n0.008649 0.261153 0.583029 Rb\n0.508649 0.238847 0.416971 Rb\n0.491351 0.761153 0.583029 Rb\n0.315976 0.086239 0.851295 Rb\n0.815976 0.413761 0.148705 Rb\n0.076311 0.983979 0.152139 Na\n0.156220 0.320831 0.281933 Na\n0.343780 0.820831 0.281933 Na\n0.843780 0.679169 0.718067 Na\n0.423689 0.483979 0.152139 Na\n0.576311 0.516021 0.847861 Na\n0.923689 0.016021 0.847861 Na\n0.656220 0.179169 0.718067 Na\n0.103746 0.613912 0.157931 Cr\n0.135551 0.890830 0.664143 Cr\n0.896254 0.386088 0.842069 Cr\n0.269607 0.530928 0.439439 Cr\n0.230393 0.030928 0.439439 Cr\n0.769607 0.969072 0.560561 Cr\n0.635551 0.609170 0.335857 Cr\n0.864449 0.109170 0.335857 Cr\n0.396254 0.113912 0.157931 Cr\n0.904054 0.745891 0.996610 Cr\n0.595946 0.245891 0.996610 Cr\n0.404054 0.754109 0.003390 Cr\n0.603746 0.886088 0.842069 Cr\n0.730393 0.469072 0.560561 Cr\n0.364449 0.390830 0.664143 Cr\n0.095946 0.254109 0.003390 Cr\n0.134416 0.477953 0.459049 O\n0.728458 0.306983 0.563903 O\n0.094052 0.004235 0.741224 O\n0.457802 0.267037 0.667556 O\n0.271542 0.693017 0.436097 O\n0.918671 0.761204 0.871872 O\n0.025521 0.528051 0.243693 O\n0.405948 0.504235 0.741224 O\n0.768604 0.660681 0.303713 O\n0.981538 0.364183 0.956830 O\n0.421781 0.609884 0.955843 O\n0.679583 0.520054 0.668543 O\n0.275212 0.814823 0.968285 O\n0.542198 0.732963 0.332444 O\n0.228458 0.193017 0.436097 O\n0.525521 0.971949 0.756307 O\n0.367077 0.464323 0.536928 O\n0.639714 0.743844 0.797410 O\n0.957802 0.232963 0.332444 O\n0.632923 0.535677 0.463072 O\n0.220595 0.529212 0.128683 O\n0.224788 0.314823 0.968285 O\n0.139714 0.756156 0.202590 O\n0.481538 0.135817 0.043170 O\n0.132923 0.964323 0.536928 O\n0.771542 0.806983 0.563903 O\n0.081329 0.238796 0.128128 O\n0.905948 0.995765 0.258776 O\n0.268604 0.839319 0.696287 O\n0.474479 0.028051 0.243693 O\n0.594052 0.495765 0.258776 O\n0.724788 0.185177 0.031715 O\n0.042198 0.767037 0.667556 O\n0.820417 0.020054 0.668543 O\n0.018462 0.635817 0.043170 O\n0.867077 0.035677 0.463072 O\n0.634416 0.022047 0.540951 O\n0.860286 0.243844 0.797410 O\n0.578219 0.390116 0.044157 O\n0.779405 0.470788 0.871317 O\n0.078219 0.109884 0.955843 O\n0.921781 0.890116 0.044157 O\n0.865584 0.522047 0.540951 O\n0.231396 0.339319 0.696287 O\n0.720595 0.970788 0.871317 O\n0.581329 0.261204 0.871872 O\n0.279405 0.029212 0.128683 O\n0.360286 0.256156 0.202590 O\n0.518462 0.864183 0.956830 O\n0.775212 0.685177 0.031715 O\n0.365584 0.977953 0.459049 O\n0.974479 0.471949 0.756307 O\n0.179583 0.979946 0.331457 O\n0.418671 0.738796 0.128128 O\n0.731396 0.160681 0.303713 O\n0.320417 0.479946 0.331457 O\n",
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"formula_full": "Rb8 Na8 Cr16 O56",
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{
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"structure_string": "Rb2 Na1 Cu1 F6\n1.0\n0.000000 4.262373 4.262373\n4.262373 0.000000 4.262373\n4.262373 4.262373 0.000000\nRb Na Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cu\n0.772459 0.227541 0.227541 F\n0.227541 0.772459 0.772459 F\n0.227541 0.772459 0.227541 F\n0.772459 0.227541 0.772459 F\n0.227541 0.227541 0.772459 F\n0.772459 0.772459 0.227541 F\n",
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"formula_full": "Rb2 Na1 Cu1 F6",
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{
"id": "mp-1114023",
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"structure_string": "Rb2 Na1 Dy1 Cl6\n1.0\n0.000000 5.397172 5.397172\n5.397172 0.000000 5.397172\n5.397172 5.397172 0.000000\nRb Na Dy Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Dy\n0.756039 0.243961 0.243961 Cl\n0.243961 0.243961 0.756039 Cl\n0.243961 0.756039 0.756039 Cl\n0.243961 0.756039 0.243961 Cl\n0.756039 0.243961 0.756039 Cl\n0.756039 0.756039 0.243961 Cl\n",
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"formula_full": "Rb2 Na1 Dy1 Cl6",
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{
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"structure_string": "Rb2 Na1 Er1 Cl6\n1.0\n0.000000 5.377134 5.377134\n5.377134 0.000000 5.377134\n5.377134 5.377134 0.000000\nRb Na Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Er\n0.757299 0.242701 0.242701 Cl\n0.242701 0.242701 0.757299 Cl\n0.242701 0.757299 0.757299 Cl\n0.242701 0.757299 0.242701 Cl\n0.757299 0.242701 0.757299 Cl\n0.757299 0.757299 0.242701 Cl\n",
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{
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"structure_string": "Rb2 Na1 Er1 F6\n1.0\n0.000000 4.479855 4.479855\n4.479855 0.000000 4.479855\n4.479855 4.479855 0.000000\nRb Na Er F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Er\n0.740980 0.740980 0.259020 F\n0.740980 0.259020 0.740980 F\n0.259020 0.740980 0.259020 F\n0.740980 0.259020 0.259020 F\n0.259020 0.259020 0.740980 F\n0.259020 0.740980 0.740980 F\n",
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"updated_at": "2021-11-28T01:34:24.332000Z",
"spacegroup": 225
},
{
"id": "mp-1114020",
"created_at": "2022-09-04T14:45:34.167690Z",
"structure_string": "Rb2 Na1 Eu1 Cl6\n1.0\n0.000000 5.458979 5.458979\n5.458979 0.000000 5.458979\n5.458979 5.458979 0.000000\nRb Na Eu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Eu\n0.752082 0.247918 0.247918 Cl\n0.247918 0.247918 0.752082 Cl\n0.247918 0.752082 0.752082 Cl\n0.247918 0.752082 0.247918 Cl\n0.752082 0.247918 0.752082 Cl\n0.752082 0.752082 0.247918 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Eu",
"Cl"
],
"chemical_system": "Cl-Eu-Na-Rb",
"density": 2.8509624129761004,
"density_atomic": 0.03073517805623269,
"volume": 325.36008028663855,
"volume_molar": 19.593642011710386,
"formula_full": "Rb2 Na1 Eu1 Cl6",
"formula_reduced": "Rb2NaEuCl6",
"formula_anonymous": "ABC2D6",
"energy": -47.34362476999999,
"energy_per_atom": -4.7343624769999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -43.65962477,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:06.661000Z",
"spacegroup": 225
},
{
"id": "mp-558078",
"created_at": "2022-09-04T14:42:25.524893Z",
"structure_string": "Rb2 Na1 Fe1 F6\n1.0\n0.000000 4.307628 4.307628\n4.307628 0.000000 4.307628\n4.307628 4.307628 0.000000\nRb Na Fe F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.771291 0.228709 0.771291 F\n0.228709 0.228709 0.771291 F\n0.771291 0.771291 0.228709 F\n0.771291 0.228709 0.228709 F\n0.228709 0.771291 0.228709 F\n0.228709 0.771291 0.771291 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Fe",
"F"
],
"chemical_system": "F-Fe-Na-Rb",
"density": 3.778508561540681,
"density_atomic": 0.06255404966381561,
"volume": 159.8617524163987,
"volume_molar": 9.62709975191823,
"formula_full": "Rb2 Na1 Fe1 F6",
"formula_reduced": "Rb2NaFeF6",
"formula_anonymous": "ABC2D6",
"energy": -52.7334308,
"energy_per_atom": -5.27334308,
"energy_above_hull": null,
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"energy_uncorrected": -47.7054308,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.154000Z",
"spacegroup": 225
}
]
}